1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

C16H14BrF2N3O — CID 77105262

IUPAC1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1c(F)cc(Br)cc1F
InChIInChI=1S/C16H14BrF2N3O/c1-9-4-3-5-10(2)15(9)21-16(23)22-20-8-12-13(18)6-11(17)7-14(12)19/h3-8H,1-2H3,(H2,21,22,23)/b20-8+
InChIKeyOORWPXWITKQLBC-DNTJNYDQSA-N
MW382.21 g/mol
LogP4.50
Rot. Bonds3

About 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105262) has the molecular formula C16H14BrF2N3O and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105262
Molecular FormulaC16H14BrF2N3O
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1c(F)cc(Br)cc1F
InChIInChI=1S/C16H14BrF2N3O/c1-9-4-3-5-10(2)15(9)21-16(23)22-20-8-12-13(18)6-11(17)7-14(12)19/h3-8H,1-2H3,(H2,21,22,23)/b20-8+
InChIKeyOORWPXWITKQLBC-DNTJNYDQSA-N
XLogP4.50
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105262) is 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is OORWPXWITKQLBC-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14BrF2N3O/c1-9-4-3-5-10(2)15(9)21-16(23)22-20-8-12-13(18)6-11(17)7-14(12)19/h3-8H,1-2H3,(H2,21,22,23)/b20-8+.
What are the key properties of 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 382.21 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromo-2,6-difluorophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).